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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
116362
Molecular Scaffold
gOp@DiUkZj`@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CC[C@@H]1CC=CCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-2-9-7-5-3-4-6-8-9/h3,5,9H,2,4,6-8H2,1H3/t9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKSLVJJCDKIYTQ-SECBINFHSA-N